[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C19H26FN3O6 — CID 178041207

IUPAC[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H26FN3O6/c1-6-19(9-27-16(24)10(2)3)13(28-17(25)11(4)5)7-14(29-19)23-8-12(20)15(21)22-18(23)26/h6,8,10-11,13-14H,1,7,9H2,2-5H3,(H2,21,22,26)/t13-,14+,19+/m0/s1
InChIKeyWJAGJBUKGJJDFF-IQUTYRLHSA-N
MW411.43 g/mol
LogP1.58
Rot. Bonds7

About [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 178041207) has the molecular formula C19H26FN3O6 and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID178041207
Molecular FormulaC19H26FN3O6
Molecular Weight411.43 g/mol
Exact Mass411.18
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H26FN3O6/c1-6-19(9-27-16(24)10(2)3)13(28-17(25)11(4)5)7-14(29-19)23-8-12(20)15(21)22-18(23)26/h6,8,10-11,13-14H,1,7,9H2,2-5H3,(H2,21,22,26)/t13-,14+,19+/m0/s1
InChIKeyWJAGJBUKGJJDFF-IQUTYRLHSA-N
XLogP1.58
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129147954
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 118012919
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 169068314
4-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-propa-1,2-dienyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 174058726
4-amino-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 178041211
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176809478
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 178041207) is [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is WJAGJBUKGJJDFF-IQUTYRLHSA-N. The full InChI is InChI=1S/C19H26FN3O6/c1-6-19(9-27-16(24)10(2)3)13(28-17(25)11(4)5)7-14(29-19)23-8-12(20)15(21)22-18(23)26/h6,8,10-11,13-14H,1,7,9H2,2-5H3,(H2,21,22,26)/t13-,14+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 411.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 178041207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).